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Aegyptinone B
- Family: Labiatae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: P-Naphthoquinone
| Canonical Smiles | OC[C@@H](C1=C(O)c2cc3c(c(c2C(=O)C1=O)C)CCCC3(C)C)C |
|---|---|
| InChI | InChI=1S/C20H24O4/c1-10(9-21)15-17(22)13-8-14-12(6-5-7-20(14,3)4)11(2)16(13)19(24)18(15)23/h8,10,21-22H,5-7,9H2,1-4H3/t10-/m0/s1 |
| InChIKey | HPDJDMAPXQNONF-JTQLQIEISA-N |
| Formula | C20H24O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 328.41 |
| Rotatable Bonds | 2 |
| TPSA | 74.6 |
| LogP | 3.27 |
| Number Rings | 3 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 328.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia aegyptiaca | Labiatae | Plantae | — |
Showing of synonyms
Aegyptinone B
NSC686516
CHEMBL1993232
NSC-686516
NCI60_031206
1,4-Anthracenedione, 5,6,7,8-tetrahydro-2-hydroxy-3-[(1R)-2-hydroxy-1-methylethyl]-5,5,9-trimethyl-
3-hydroxy-2-[(1R)-2-hydroxy-1-methyl-ethyl]-8,8,10-trimethyl-6,7-dihydro-5H-anthracene-1,4-dione
- Sabri, Nawal N. and Abou-Donia, et al. (1989). Two new rearranged abietane diterpene quinones from Salvia aegyptiaca L.. Journal of Organic Chemistry,1989,54(17),4097-4099. [View]
No compound-protein relationship available.
SMILES: O=C1C(=O)C=Cc(c12)cc3c(c2)CCCC3
Level: 0
Mol. Weight: 212.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.62
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.68
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.07
- Plasma Protein Binding
- 65.6
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.36
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.45
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.65
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.97
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.04
- Rat (Acute)
- 3.32
- Rat (Chronic Oral)
- 2.99
- Fathead Minnow
- 4.13
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 408.56
- Hydration Free Energy
- -9.51
- Log(D) at pH=7.4
- 2.78
- Log(P)
- 4.06
- Log S
- -4.11
- Log(Vapor Pressure)
- -7.75
- Melting Point
- 169.58
- pKa Acid
- 4.77
- pKa Basic
- 4.28
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7807 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 3 | 0.7591 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7360 |
| Angiotensin-converting enzyme | Q10714 | ACE_DROME | Drosophila melanogaster | 3 | 0.7282 |